methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate

C17H15F2NO6S — CID 55468453

IUPACmethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO6S/c1-25-16(22)11-3-2-4-13(9-11)26-10-15(21)20-12-5-7-14(8-6-12)27(23,24)17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyCNUJXGVMDKACEN-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.49
Rot. Bonds7

About methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate

methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate (PubChem CID 55468453) has the molecular formula C17H15F2NO6S and a molecular weight of 399.37 g/mol. Its IUPAC name is methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
PubChem CID55468453
Molecular FormulaC17H15F2NO6S
Molecular Weight399.37 g/mol
Exact Mass399.06
IUPAC Namemethyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H15F2NO6S/c1-25-16(22)11-3-2-4-13(9-11)26-10-15(21)20-12-5-7-14(8-6-12)27(23,24)17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyCNUJXGVMDKACEN-UHFFFAOYSA-N
XLogP2.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]-4-methylbenzoate
CID 55733967
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
CID 7694499
2-(4-chlorophenoxy)-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 8503445
2-dibenzofuran-2-yloxy-N-[4-(difluoromethylsulfonyl)phenyl]acetamide
CID 26898105
2-(3-acetylphenoxy)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2710573
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
2-(3-methoxyphenoxy)-N-(4-sulfamoylphenyl)acetamide
CID 19204089
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645
2-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 71417144

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate (CID 55468453) is methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate?
The InChIKey is CNUJXGVMDKACEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO6S/c1-25-16(22)11-3-2-4-13(9-11)26-10-15(21)20-12-5-7-14(8-6-12)27(23,24)17(18)19/h2-9,17H,10H2,1H3,(H,20,21).
What are the key properties of methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate?
methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate has a molecular weight of 399.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 55468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).